[(E)-1-(1-methylindol-3-yl)ethylideneamino] 2-phenylacetate

C19H18N2O2 — CID 126609690

IUPAC[(E)-1-(1-methylindol-3-yl)ethylideneamino] 2-phenylacetate
SMILESC/C(=N\OC(=O)Cc1ccccc1)c1cn(C)c2ccccc12
InChIInChI=1S/C19H18N2O2/c1-14(17-13-21(2)18-11-7-6-10-16(17)18)20-23-19(22)12-15-8-4-3-5-9-15/h3-11,13H,12H2,1-2H3/b20-14+
InChIKeyXQGIINGSZWYAJP-XSFVSMFZSA-N
MW306.36 g/mol
LogP3.69
Rot. Bonds4

About [(E)-1-(1-methylindol-3-yl)ethylideneamino] 2-phenylacetate

[(E)-1-(1-methylindol-3-yl)ethylideneamino] 2-phenylacetate (PubChem CID 126609690) has the molecular formula C19H18N2O2 and a molecular weight of 306.36 g/mol. Its IUPAC name is [(E)-1-(1-methylindol-3-yl)ethylideneamino] 2-phenylacetate.

Molecular Properties

Compound Name[(E)-1-(1-methylindol-3-yl)ethylideneamino] 2-phenylacetate
PubChem CID126609690
Molecular FormulaC19H18N2O2
Molecular Weight306.36 g/mol
Exact Mass306.14
IUPAC Name[(E)-1-(1-methylindol-3-yl)ethylideneamino] 2-phenylacetate
SMILESC/C(=N\OC(=O)Cc1ccccc1)c1cn(C)c2ccccc12
InChIInChI=1S/C19H18N2O2/c1-14(17-13-21(2)18-11-7-6-10-16(17)18)20-23-19(22)12-15-8-4-3-5-9-15/h3-11,13H,12H2,1-2H3/b20-14+
InChIKeyXQGIINGSZWYAJP-XSFVSMFZSA-N
XLogP3.69
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(1-methylindol-3-yl)-3-phenylpropane-1,2-dione
CID 153181750
[(E)-1-(1-benzylindol-3-yl)ethylideneamino] acetate;[(E)-1-(1-methylindol-3-yl)ethylideneamino] acetate;[(E)-(1-methylindol-3-yl)methylideneamino] acetate;[(E)-1-(1-phenylindol-3-yl)ethylideneamino] acetate
CID 172987587
[(E)-[1-(1,5-dimethylindol-3-yl)-2-(2-methylphenyl)ethylidene]amino] acetate;[(E)-[1-(3-methylbenzo[e]indol-1-yl)-2-phenylethylidene]amino] acetate;[(E)-[1-(1-methylbenzo[g]indol-3-yl)-2-(2-methylphenyl)ethylidene]amino] acetate;[(E)-[1-(1-methylindol-3-yl)-2-(2-methylphenyl)ethylidene]amino] 2-phenylacetate
CID 172961278
2-(3-methoxyphenyl)-1-(1-methylindol-3-yl)ethanone
CID 43340241
[(E)-1-naphthalen-2-ylethylideneamino] 2-phenylacetate
CID 88860851
ethane;2-(1-methylindol-3-yl)-2-oxoacetic acid
CID 91016552
2-(1-methylindol-3-yl)-2-oxoacetamide
CID 594179
1-methylindole-3-carbothioic S-acid
CID 116918837
[(E)-[1-(1-methylindol-3-yl)-1-oxooctan-2-ylidene]amino] propanoate
CID 126609753
1-(1-methylindol-3-yl)-2-pyridin-3-ylethanone
CID 86729069
chloro 1-methylindole-3-carboxylate
CID 69132264
N-benzyl-1-methyl-N-propan-2-ylindole-3-carboxamide
CID 113205582

Frequently Asked Questions

What is the IUPAC name of [(E)-1-(1-methylindol-3-yl)ethylideneamino] 2-phenylacetate?
The IUPAC name of [(E)-1-(1-methylindol-3-yl)ethylideneamino] 2-phenylacetate (CID 126609690) is [(E)-1-(1-methylindol-3-yl)ethylideneamino] 2-phenylacetate.
What is the SMILES notation for [(E)-1-(1-methylindol-3-yl)ethylideneamino] 2-phenylacetate?
The canonical SMILES for [(E)-1-(1-methylindol-3-yl)ethylideneamino] 2-phenylacetate is C/C(=N\OC(=O)Cc1ccccc1)c1cn(C)c2ccccc12.
What is the InChIKey of [(E)-1-(1-methylindol-3-yl)ethylideneamino] 2-phenylacetate?
The InChIKey is XQGIINGSZWYAJP-XSFVSMFZSA-N. The full InChI is InChI=1S/C19H18N2O2/c1-14(17-13-21(2)18-11-7-6-10-16(17)18)20-23-19(22)12-15-8-4-3-5-9-15/h3-11,13H,12H2,1-2H3/b20-14+.
What are the key properties of [(E)-1-(1-methylindol-3-yl)ethylideneamino] 2-phenylacetate?
[(E)-1-(1-methylindol-3-yl)ethylideneamino] 2-phenylacetate has a molecular weight of 306.36 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-(1-methylindol-3-yl)ethylideneamino] 2-phenylacetate is sourced from PubChem (CID 126609690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).